Neoeriocitrin
  Mrv2104 06072104222D          

 42 46  0  0  1  0            999 V2000
    1.4289   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.2018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000394

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <INCHI_KEY>
OBKKEZLIABHSGY-BEDUMGIKSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.538

> <EXACT_MASS>
596.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03440132451547723

> <JCHEM_AVERAGE_POLARIZABILITY>
57.67423136702547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.46045104366666645

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314556490623714

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.536117144681361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218262944907

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
136.28470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$